Related papers: Hydrogen bonds and asymmetrical heat diffusion in …
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Allosteric communication in proteins is a central and yet unsolved problem of structural biochemistry. Previous findings, from computational biology (Ota and Agard, 2005), have proposed that heat diffuses in a protein through cognate…
The model of thermal rectifier based on the asymmetry of interaction of the molecular chain ends with thermostats is proposed in this work. The rectification mechanism is not related to the chain asymmetry, but to the asymmetry of the…
We show that the asymmetric inter-particle interactions may induce rapid decay of heat current autocorrelation in one-dimensional momentum conserving lattices. When the asymmetry degree and the temperature are appropriate, the decay is…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Various unusual behaviors of artificial materials are governed by their topological properties, among which the edge state at the boundary of a photonic or phononic lattice has been captivated as a popular notion. However, this remarkable…
We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…
Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order to facilitate the implementation of new transport phenomena…
The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…
We examine the effects of thermal fluctuations on thin elastic filaments with non-circular cross-section and arbitrary spontaneous curvature and torsion. Analytical expressions for orientational correlation functions and for the persistence…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
We present a unified description of heat flow in two-terminal hybrid quantum systems. Using simple models, we analytically study nonlinear aspects of heat transfer between various reservoirs: metals, solids, and spin baths, mediated by the…
A likely candidate mechanism to heat the solar corona and solar wind is low-frequency "Alfv\'enic" turbulence sourced by magnetic fluctuations near the solar surface. Depending on its properties, such turbulence can heat different species…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Asymmetric heat transfer systems, often referred to as thermal diodes or thermal rectifiers, have garnered increasing interest due to their wide range of application possibilities. Most of those previous macroscopic thermal diodes either…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
The divergence of the thermal conductivity in the thermodynamic limit is thoroughly investigated. The divergence law is consistently determined with two different numerical approaches based on equilibrium and non-equilibrium simulations. A…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
We examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foating, ice slipperiness, relegation and warm water cools…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…